3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 616727
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C19H24N2O2/c1-10-17(18-15(20-10)3-2-4-16(18)22)19(23)21-8-13-11-5-6-12(7-11)14(13)9-21/h11-14,20H,2-9H2,1H3/t11-,12+,13-,14+
• InChIKey: HUWYXYRPORCQRR-KPWCQOOUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.903698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8495541
• LogD (pH = 7.4): 1.8495424
• Log P: 1.8495544
• 摩尔折射率: 89.7165 cm^3
• 极化性: 33.723064 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.43
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 1